N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 654353
• Molecular Formular: C19H17N5OS2
• Molecular Mass: 395.50118
• Monoisotopic Mass: 395.08745219
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C19H17N5OS2/c20-11-13-3-1-7-21-17(13)24-8-5-14(6-9-24)22-18(25)15-12-27-19(23-15)16-4-2-10-26-16/h1-4,7,10,12,14H,5-6,8-9H2,(H,22,25)
• InChIKey: BHDZKDMACLIIQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-[1-(3-cyano-2-pyridinyl)-4-piperidinyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.82036
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.044003
• LogD (pH = 7.4): 3.0449195
• Log P: 3.0449312
• Molar Refractivity: 116.6888 cm^3
• Polarizability: 40.08476 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -4.55
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 4